ethyl 2-[2-(4-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate

C18H16ClN3O5 — CID 2764985

IUPACethyl 2-[2-(4-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate
SMILESCCOC(=O)C(C)On1c(-c2ccc(Cl)cc2)nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H16ClN3O5/c1-3-26-18(23)11(2)27-21-16-10-14(22(24)25)8-9-15(16)20-17(21)12-4-6-13(19)7-5-12/h4-11H,3H2,1-2H3
InChIKeyXXZFOYHDEVYSHL-UHFFFAOYSA-N
MW389.80 g/mol
LogP3.65
Rot. Bonds6

About ethyl 2-[2-(4-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate

ethyl 2-[2-(4-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate (PubChem CID 2764985) has the molecular formula C18H16ClN3O5 and a molecular weight of 389.80 g/mol. Its IUPAC name is ethyl 2-[2-(4-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate
PubChem CID2764985
Molecular FormulaC18H16ClN3O5
Molecular Weight389.80 g/mol
Exact Mass389.08
IUPAC Nameethyl 2-[2-(4-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate
SMILESCCOC(=O)C(C)On1c(-c2ccc(Cl)cc2)nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H16ClN3O5/c1-3-26-18(23)11(2)27-21-16-10-14(22(24)25)8-9-15(16)20-17(21)12-4-6-13(19)7-5-12/h4-11H,3H2,1-2H3
InChIKeyXXZFOYHDEVYSHL-UHFFFAOYSA-N
XLogP3.65
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[2-(4-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate?
The IUPAC name of ethyl 2-[2-(4-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate (CID 2764985) is ethyl 2-[2-(4-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate.
What is the SMILES notation for ethyl 2-[2-(4-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate?
The canonical SMILES for ethyl 2-[2-(4-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate is CCOC(=O)C(C)On1c(-c2ccc(Cl)cc2)nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 2-[2-(4-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate?
The InChIKey is XXZFOYHDEVYSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5/c1-3-26-18(23)11(2)27-21-16-10-14(22(24)25)8-9-15(16)20-17(21)12-4-6-13(19)7-5-12/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate?
ethyl 2-[2-(4-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate has a molecular weight of 389.80 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate is sourced from PubChem (CID 2764985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).